Structure of PDB 4xv4 Chain A Binding Site BS02

Receptor Information
>4xv4 Chain A (length=289) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLN
LLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQ
DKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL
Ligand information
Ligand ID25T
InChIInChI=1S/C4H6N2S/c1-3-2-6-4(5)7-3/h2H,1H3,(H2,5,6)/p+1
InChIKeyGUABFMPMKJGSBQ-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1sc(N)[nH+]c1
ACDLabs 10.04s1c(c[nH+]c1N)C
OpenEye OEToolkits 1.5.0Cc1c[nH+]c(s1)N
FormulaC4 H7 N2 S
Name2-AMINO-5-METHYLTHIAZOLE
ChEMBL
DrugBank
ZINC
PDB chain4xv4 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xv4 One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		H175 L177 G178 K179 T180 G190 L230
Binding residue
(residue number reindexed from 1)		H172 L174 G175 K176 T177 G187 L227
Annotation score1
Binding affinityMOAD: Kd=68mM
Enzymatic activity
Catalytic site (original residue number in PDB) R48 H52 H175 D233
Catalytic site (residue number reindexed from 1) R45 H49 H172 D230
Enzyme Commision number 1.11.1.5: cytochrome-c peroxidase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
Biological Process
GO:0006979 response to oxidative stress
GO:0034599 cellular response to oxidative stress

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Molecular Function
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Biological Process
External links
PDB RCSB:4xv4, PDBe:4xv4, PDBj:4xv4
PDBsum4xv4
PubMed26032594
UniProtP00431|CCPR_YEAST Cytochrome c peroxidase, mitochondrial (Gene Name=CCP1)

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